1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 683153
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-6-4-5-7-17(13)23-15-8-10-21(11-9-15)18(22)16-12-20(3)19-14(16)2/h4-7,12,15H,8-11H2,1-3H3
• InChIKey: BXSJQMCKYNVQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.574289
• LogD (pH = 7.4): 2.5744317
• Log P: 2.5744336
• Molar Refractivity: 107.8442 cm^3
• Polarizability: 36.378246 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.49
• LOG S: -3.73
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3